bis([1-[[(19S)-19-ethyl-6-fluoro-19-hydroxy-7-methoxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-10-yl]methyl]piperidin-4-yl]-dimethylazanium) diformate

C60H70F2N8O14 — CID 167528825

About bis([1-[[(19S)-19-ethyl-6-fluoro-19-hydroxy-7-methoxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-10-yl]methyl]piperidin-4-yl]-dimethylazanium) diformate

bis([1-[[(19S)-19-ethyl-6-fluoro-19-hydroxy-7-methoxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-10-yl]methyl]piperidin-4-yl]-dimethylazanium) diformate (PubChem CID 167528825) has the molecular formula C60H70F2N8O14 and a molecular weight of 1165.26 g/mol. Its IUPAC name is bis([1-[[(19S)-19-ethyl-6-fluoro-19-hydroxy-7-methoxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-10-yl]methyl]piperidin-4-yl]-dimethylazanium) diformate.

Molecular Properties

• Compound Name: bis([1-[[(19S)-19-ethyl-6-fluoro-19-hydroxy-7-methoxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-10-yl]methyl]piperidin-4-yl]-dimethylazanium) diformate
• PubChem CID: 167528825
• Molecular Formula: C60H70F2N8O14
• Molecular Weight: 1165.26 g/mol
• Exact Mass: 1164.50
• IUPAC Name: bis([1-[[(19S)-19-ethyl-6-fluoro-19-hydroxy-7-methoxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-10-yl]methyl]piperidin-4-yl]-dimethylazanium) diformate
• SMILES: CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(OC)cc1c2CN1CCC([NH+](C)C)CC1.CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(OC)cc1c2CN1CCC([NH+](C)C)CC1.O=C[O-].O=C[O-]
• InChI: InChI=1S/2C29H33FN4O5.2CH2O2/c2*1-5-29(37)21-11-24-26-19(14-34(24)27(35)20(21)15-39-28(29)36)18(13-33-8-6-16(7-9-33)32(2)3)17-10-25(38-4)22(30)12-23(17)31-26;2*2-1-3/h2*10-12,16,37H,5-9,13-15H2,1-4H3;2*1H,(H,2,3)/t2*29-;;/m00../s1
• InChIKey: UFGSYNRVWUEDAY-YTRWJITKSA-N
• XLogP: -0.60
• TPSA: 276.92 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 20
• Rotatable Bonds: 10
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1165.26
LogP ≤ 5	-0.60
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis([1-[[(19S)-19-ethyl-6-fluoro-19-hydroxy-7-methoxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-10-yl]methyl]piperidin-4-yl]-dimethylazanium) diformate?

The IUPAC name of bis([1-[[(19S)-19-ethyl-6-fluoro-19-hydroxy-7-methoxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-10-yl]methyl]piperidin-4-yl]-dimethylazanium) diformate (CID 167528825) is bis([1-[[(19S)-19-ethyl-6-fluoro-19-hydroxy-7-methoxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-10-yl]methyl]piperidin-4-yl]-dimethylazanium) diformate.

What is the SMILES notation for bis([1-[[(19S)-19-ethyl-6-fluoro-19-hydroxy-7-methoxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-10-yl]methyl]piperidin-4-yl]-dimethylazanium) diformate?

The canonical SMILES for bis([1-[[(19S)-19-ethyl-6-fluoro-19-hydroxy-7-methoxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-10-yl]methyl]piperidin-4-yl]-dimethylazanium) diformate is CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(OC)cc1c2CN1CCC([NH+](C)C)CC1.CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(OC)cc1c2CN1CCC([NH+](C)C)CC1.O=C[O-].O=C[O-].

What is the InChIKey of bis([1-[[(19S)-19-ethyl-6-fluoro-19-hydroxy-7-methoxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-10-yl]methyl]piperidin-4-yl]-dimethylazanium) diformate?

The InChIKey is UFGSYNRVWUEDAY-YTRWJITKSA-N. The full InChI is InChI=1S/2C29H33FN4O5.2CH2O2/c2*1-5-29(37)21-11-24-26-19(14-34(24)27(35)20(21)15-39-28(29)36)18(13-33-8-6-16(7-9-33)32(2)3)17-10-25(38-4)22(30)12-23(17)31-26;2*2-1-3/h2*10-12,16,37H,5-9,13-15H2,1-4H3;2*1H,(H,2,3)/t2*29-;;/m00../s1.

What are the key properties of bis([1-[[(19S)-19-ethyl-6-fluoro-19-hydroxy-7-methoxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-10-yl]methyl]piperidin-4-yl]-dimethylazanium) diformate?

bis([1-[[(19S)-19-ethyl-6-fluoro-19-hydroxy-7-methoxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-10-yl]methyl]piperidin-4-yl]-dimethylazanium) diformate has a molecular weight of 1165.26 g/mol, XLogP of -0.60, 10 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for bis([1-[[(19S)-19-ethyl-6-fluoro-19-hydroxy-7-methoxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-10-yl]methyl]piperidin-4-yl]-dimethylazanium) diformate is sourced from PubChem (CID 167528825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).